The dominant roles of “electron-density-mechanism” and “chemical-bonding-mechanism” for hydrogen in molybdenum and lithium

Using first-principles calculations, we have systematically studied structures and thermodynamic stability of interstitial H as well as the H-vacancy interaction in molybdenum (Mo) and lithium (Li). Single H atom prefers to occupy tetrahedral interstitial position (TIP) and octahedral interstitial p...

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Үндсэн зохиолчид:	Quan-Fu Han, Zongru Li, Keying Cheng, Peng Shao, Kun Jie Yang, Yue-Lin Liu
Формат:	Artigo
Хэл сонгох:	Inglês
Хэвлэсэн:	Elsevier 2024-12-01
Цуврал:	Nuclear Materials and Energy
Нөхцлүүд:	Molybdenum/lithium Hydrogen Vacancy First-principles calculations
Онлайн хандалт:	http://www.sciencedirect.com/science/article/pii/S2352179124001625
Шошгууд:	Шошго нэмэх Шошго байхгүй, Энэхүү баримтыг шошголох эхний хүн болох!